(2S)-2-[[(2R)-2-acetamido-3-(5-nitro-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide

C24H26N6O6 — CID 118709358

About (2S)-2-[[(2R)-2-acetamido-3-(5-nitro-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide

(2S)-2-[[(2R)-2-acetamido-3-(5-nitro-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide (PubChem CID 118709358) has the molecular formula C24H26N6O6 and a molecular weight of 494.51 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-acetamido-3-(5-nitro-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-acetamido-3-(5-nitro-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide
• PubChem CID: 118709358
• Molecular Formula: C24H26N6O6
• Molecular Weight: 494.51 g/mol
• Exact Mass: 494.19
• IUPAC Name: (2S)-2-[[(2R)-2-acetamido-3-(5-nitro-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide
• SMILES: CC(=O)N[C@H](Cc1c[nH]c2ccc([N+](=O)[O-])cc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
• InChI: InChI=1S/C24H26N6O6/c1-14(31)28-21(10-16-12-26-19-8-7-17(30(35)36)11-18(16)19)24(34)29-20(23(33)27-13-22(25)32)9-15-5-3-2-4-6-15/h2-8,11-12,20-21,26H,9-10,13H2,1H3,(H2,25,32)(H,27,33)(H,28,31)(H,29,34)/t20-,21+/m0/s1
• InChIKey: SHFAKZMOIMNIRI-LEWJYISDSA-N
• XLogP: 0.45
• TPSA: 189.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.51
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-acetamido-3-(5-nitro-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[(2R)-2-acetamido-3-(5-nitro-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide (CID 118709358) is (2S)-2-[[(2R)-2-acetamido-3-(5-nitro-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[(2R)-2-acetamido-3-(5-nitro-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[(2R)-2-acetamido-3-(5-nitro-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide is CC(=O)N[C@H](Cc1c[nH]c2ccc([N+](=O)[O-])cc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O.

What is the InChIKey of (2S)-2-[[(2R)-2-acetamido-3-(5-nitro-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide?

The InChIKey is SHFAKZMOIMNIRI-LEWJYISDSA-N. The full InChI is InChI=1S/C24H26N6O6/c1-14(31)28-21(10-16-12-26-19-8-7-17(30(35)36)11-18(16)19)24(34)29-20(23(33)27-13-22(25)32)9-15-5-3-2-4-6-15/h2-8,11-12,20-21,26H,9-10,13H2,1H3,(H2,25,32)(H,27,33)(H,28,31)(H,29,34)/t20-,21+/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-acetamido-3-(5-nitro-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide?

(2S)-2-[[(2R)-2-acetamido-3-(5-nitro-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide has a molecular weight of 494.51 g/mol, XLogP of 0.45, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-acetamido-3-(5-nitro-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide is sourced from PubChem (CID 118709358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).